Materials Data on Sr3NdTaAl3O12 by Materials Project

Abstract

Sr3NdTaAl3O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.06 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.99 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.46–3.05 Å. In the second Nd site, Nd is bonded to twelve O atoms to form distorted NdO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four AlO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.45–2.90 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Al–O bond distances ranging from 1.92–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five AlO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the second O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the third O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, and two Al atoms. In the fourth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with three OSr4Al2 octahedra and a faceface with one OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two equivalent Ta atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to four Sr and two Al atoms. In the seventh O site, O is bonded to three Sr, one Nd, and two equivalent Al atoms to form a mixture of distorted corner and face-sharing OSr3NdAl2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded in a 6-coordinate geometry to three Sr, one Nd, one Ta, and one Al atom. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Al atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Sr, two Nd, one Ta, and one Al atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to three Sr, one Nd, and two Al atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to four Sr, one Ta, and one Al atom. In the thirteenth O site, O is bonded in a distorted linear geometry to three Sr, one Nd, and two equivalent Al atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Sr, three Nd, and two equivalent Al atoms.